Information card for entry 4075317

Structure parameters

• Formula: C39 H66 Cl2 F6 N6 O P Rh
• Calculated formula: C39 H66 Cl2 F6 N6 O P Rh
• SMILES: [Rh](C#[O])(=C1N(C(=C(N1C(C)C)C)C)C(C)C)(=C1N(C=CN1C1CCCCC1)C1CCCCC1)=C1N(C(=C(N1C(C)C)C)C)C(C)C.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Cationic Tris N-Heterocyclic Carbene Rhodium Carbonyl Complexes: Molecular Structures and Solution NMR Studies
• Authors of publication: Burling, Suzanne; Douglas, Susie; Mahon, Mary F.; Nama, Devendrababu; Pregosin, Paul S.; Whittlesey, Michael K.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2642
• a: 10.511 ± 0.0001 Å
• b: 14.419 ± 0.0001 Å
• c: 15.41 ± 0.0001 Å
• α: 84.158 ± 0.001°
• β: 78.804 ± 0.001°
• γ: 86.557 ± 0.001°
• Cell volume: 2277.22 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No